(2R,4R)-N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 333671
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1[C@@H](C(=O)NCc2cc(OCc3ccccc3)ccc2)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-16-10-18(20-12-16)19(23)21-11-15-7-4-8-17(9-15)24-13-14-5-2-1-3-6-14/h1-9,16,18,20,22H,10-13H2,(H,21,23)/t16-,18-/m1/s1
• InChIKey: XPMFRYFJLHWQRA-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[3-(benzyloxy)benzyl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.647332
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6257006
• LogD (pH = 7.4): -0.24788938
• Log P: 1.4631695
• 摩尔折射率: 91.7895 cm^3
• 极化性: 36.106056 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.81
• LOG S: -2.27
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6